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Transition levels of defects in ZnO: Total energy and Janak's theorem methods
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10.1063/1.4739316
/content/aip/journal/jcp/137/5/10.1063/1.4739316
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4739316

Figures

Image of FIG. 1.
FIG. 1.

Energy band diagrams for , majority spin and (left to right). Green/dashed and red/solid lines denote energy bands before and after lattice relaxation, respectively. Bands which are relevant for the estimation of TL values are indicated (see text for details).

Image of FIG. 2.
FIG. 2.

Transition levels for , , and calculated using SPE and TE methods.

Tables

Generic image for table
Table I.

Comparison of transition levels (eV) predicted by TE and SPE methods obtained using 3 × 3 × 3 supercells. Differences in predictions of the two methods are given under the Δ heading.

Generic image for table
Table II.

Transition levels in eV relative to E V compared to literature values.

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/content/aip/journal/jcp/137/5/10.1063/1.4739316
2012-08-02
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Transition levels of defects in ZnO: Total energy and Janak's theorem methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4739316
10.1063/1.4739316
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